CID 3071670

Brn 5471105

Structural Information

Molecular Formula
C32H34O12S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2C3C(OC2C(C45CC6C(CC4O5)C(=O)C7=C(C6=O)C8=C(C(=C7)C)S(=O)(=O)CC8)O)OC(O3)(C)C
InChI
InChI=1S/C32H34O12S2/c1-14-5-7-16(8-6-14)46(38,39)44-25-26(40-30-27(25)42-31(3,4)43-30)29(35)32-13-20-18(12-21(32)41-32)23(33)19-11-15(2)28-17(22(19)24(20)34)9-10-45(28,36)37/h5-8,11,18,20-21,25-27,29-30,35H,9-10,12-13H2,1-4H3
InChIKey
KQDKQGPUHVGXKR-UHFFFAOYSA-N
Compound name
[5-[hydroxy-(17-methyl-2,10,15,15-tetraoxo-6-oxa-15lambda6-thiapentacyclo[9.7.0.03,9.05,7.012,16]octadeca-1(11),12(16),17-trien-7-yl)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.1492 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.15648 218.9
[M+Na]+ 697.13842 226.2
[M-H]- 673.14192 230.4
[M+NH4]+ 692.18302 224.4
[M+K]+ 713.11236 231.3
[M+H-H2O]+ 657.14646 224.2
[M+HCOO]- 719.14740 212.7
[M+CH3COO]- 733.16305 228.4
[M+Na-2H]- 695.12387 231.2
[M]+ 674.14865 233.8
[M]- 674.14975 233.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.